Structure of pyridoxine solvates in aqueous solution from quantum-chemical calculations and NMR spectroscopy

被引：0

作者：

G. A. Gamov

V. V. Aleksandriiskii

V. A. Sharnin

机构：

[1] Ivanovo State University of Chemistry and Technology,Krestov Institute of Solution Chemistry

[2] Russian Academy of Sciences,undefined

来源：

Journal of Structural Chemistry | 2017年 / 58卷

关键词：

pyridoxine; DFT; NMR; solvation; tautomeric equilibrium;

D O I：

暂无

中图分类号：

学科分类号：

摘要：

A geometric optimization is performed for the neutral, zwitterionic, and protonated forms of pyridoxine in vacuum and in water with a solvent within the polarizable continuum model (PCM). The structural parameters are optimized for pyridoxine complexes in the neutral and zwitterionic forms with 4-10 water molecules. An analysis is performed of how the number of molecules of the solvent set by the model affects the agreement between the calculated and experimental NMR spectra.

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页码：276 / 282

页数：6

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